tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C29H46F3N3O7Si — CID 72529202

IUPACtert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(OCCCO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C29H46F3N3O7Si/c1-25(2,3)42-24(38)35-27(7,8)40-18-28(35,9)23(37)34-33-22(36)19-13-14-21(20(17-19)29(30,31)32)39-15-12-16-41-43(10,11)26(4,5)6/h13-14,17H,12,15-16,18H2,1-11H3,(H,33,36)(H,34,37)
InChIKeyRTHKLVJXUCTINS-UHFFFAOYSA-N
MW633.78 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 72529202) has the molecular formula C29H46F3N3O7Si and a molecular weight of 633.78 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID72529202
Molecular FormulaC29H46F3N3O7Si
Molecular Weight633.78 g/mol
Exact Mass633.31
IUPAC Nametert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(OCCCO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C29H46F3N3O7Si/c1-25(2,3)42-24(38)35-27(7,8)40-18-28(35,9)23(37)34-33-22(36)19-13-14-21(20(17-19)29(30,31)32)39-15-12-16-41-43(10,11)26(4,5)6/h13-14,17H,12,15-16,18H2,1-11H3,(H,33,36)(H,34,37)
InChIKeyRTHKLVJXUCTINS-UHFFFAOYSA-N
XLogP6.02
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 72529202) is tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)NNC(=O)c1ccc(OCCCO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RTHKLVJXUCTINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N3O7Si/c1-25(2,3)42-24(38)35-27(7,8)40-18-28(35,9)23(37)34-33-22(36)19-13-14-21(20(17-19)29(30,31)32)39-15-12-16-41-43(10,11)26(4,5)6/h13-14,17H,12,15-16,18H2,1-11H3,(H,33,36)(H,34,37).
What are the key properties of tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 633.78 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 72529202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).